update synthegy branch#18
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* change synthegy for aizynthfinder * rm unnecesary files
Merge to update the mechanism branch
* change synthegy for aizynthfinder * rm unnecesary files * update prompts + prompt formation * new models * add feasibility prompt experiment + ground truth routes * ignore synthia + reaxys routes * add gt routes * update synth bench routes * rm stuff * update gitignore * test older models * one new ground truth route for t1 * new flags in cli * new claude * add claude 2 * update gitignore * fix small bug in prompt formation
doncamilom
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Jul 12, 2025
* change synthegy for aizynthfinder * rm unnecesary files * update prompts + prompt formation * new models * add feasibility prompt experiment + ground truth routes * ignore synthia + reaxys routes * add gt routes * update synth bench routes * rm stuff * update gitignore * test older models * one new ground truth route for t1 * new flags in cli * new claude * add claude 2 * update gitignore * fix small bug in prompt formation * update synthegy branch (#18) * refactor alphamol code * new prompt - partial runs * add evaluation script for benchmark - mechanism * print out correlation at each depth * update benchmark * fix-working now * linting * add benchmark in cli * cleanup cli * bug fix * bug fix * fix benchmark (task with negative corr) * fixing benchmark - synthesis * update dir * add benchmark reoutes * lint * mv benchmark running code to evaluation pipeline in each module * adding more new tasks for mechanism (harder) * dummy search algo * lint * logging stuff * fix tests * adding results notebook * Corrected the benchmark (canonicalized correctly path and redrew wrong moves) * Replace Synthegy (#12) * change synthegy for aizynthfinder * rm unnecesary files * Remove the need for the API * Revert "Merge pull request #6 from schwallergroup/amol" This reverts commit c6cc72c, reversing changes made to fdcc930. * Synthegy updates (#16) * change synthegy for aizynthfinder * rm unnecesary files * update prompts + prompt formation * new models * add feasibility prompt experiment + ground truth routes * ignore synthia + reaxys routes * add gt routes * update synth bench routes * rm stuff * update gitignore * test older models * one new ground truth route for t1 * new flags in cli * new claude * add claude 2 * update gitignore * fix small bug in prompt formation --------- Co-authored-by: Theo Neukomm <theo.neukomm@epfl.ch> Co-authored-by: Théo Neukomm <100861914+Volowan@users.noreply.github.com> --------- Co-authored-by: Theo Neukomm <theo.neukomm@epfl.ch> Co-authored-by: Théo Neukomm <100861914+Volowan@users.noreply.github.com>
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